methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate

C38H38N2O8 — CID 11028690

IUPACmethyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H38N2O8/c1-23-31(44-5)19-25(20-32(23)45-6)33-29-18-17-28(47-22-24-11-9-8-10-12-24)21-30(29)35(41)40(34(33)36(42)46-7)27-15-13-26(14-16-27)39-37(43)48-38(2,3)4/h8-21H,22H2,1-7H3,(H,39,43)
InChIKeyVJQIKIIDPDJCPB-UHFFFAOYSA-N
MW650.73 g/mol
LogP7.70
Rot. Bonds9

About methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate

methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate (PubChem CID 11028690) has the molecular formula C38H38N2O8 and a molecular weight of 650.73 g/mol. Its IUPAC name is methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
PubChem CID11028690
Molecular FormulaC38H38N2O8
Molecular Weight650.73 g/mol
Exact Mass650.26
IUPAC Namemethyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H38N2O8/c1-23-31(44-5)19-25(20-32(23)45-6)33-29-18-17-28(47-22-24-11-9-8-10-12-24)21-30(29)35(41)40(34(33)36(42)46-7)27-15-13-26(14-16-27)39-37(43)48-38(2,3)4/h8-21H,22H2,1-7H3,(H,39,43)
InChIKeyVJQIKIIDPDJCPB-UHFFFAOYSA-N
XLogP7.70
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
The IUPAC name of methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate (CID 11028690) is methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
The InChIKey is VJQIKIIDPDJCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O8/c1-23-31(44-5)19-25(20-32(23)45-6)33-29-18-17-28(47-22-24-11-9-8-10-12-24)21-30(29)35(41)40(34(33)36(42)46-7)27-15-13-26(14-16-27)39-37(43)48-38(2,3)4/h8-21H,22H2,1-7H3,(H,39,43).
What are the key properties of methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate has a molecular weight of 650.73 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethoxy-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 11028690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).